Materials Data on SmCd6 by Materials Project

Abstract

SmCd6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 11-coordinate geometry to seventeen Cd atoms. There are a spread of Sm–Cd bond distances ranging from 3.30–3.68 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to sixteen Cd atoms. There are a spread of Sm–Cd bond distances ranging from 3.32–3.65 Å. In the third Sm site, Sm is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are a spread of Sm–Cd bond distances ranging from 3.31–3.68 Å. There are seventeen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 11-coordinate geometry to three Sm and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.95–3.13 Å. In the second Cd site, Cd is bonded in a 10-coordinate geometry to three Sm and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.97–3.17 Å. In the third Cd site, Cd is bonded to three Sm and nine Cd atoms to form a mixture of edge and face-sharing CdSm3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.83–3.17 Å. In the fourth Cd site, Cd is bonded to two equivalent Sm and ten Cd atoms to form distorted CdSm2Cd10 cuboctahedra that share corners with two equivalent CdSm2Cd10 cuboctahedra, an edgeedge with one CdSm2Cd10 cuboctahedra, and faces with six CdSm3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.83–3.46 Å. In the fifth Cd site, Cd is bonded to three Sm and nine Cd atoms to form a mixture of edge and face-sharing CdSm3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.90–3.19 Å. In the sixth Cd site, Cd is bonded to three Sm and nine Cd atoms to form a mixture of edge and face-sharing CdSm3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.86–3.21 Å. In the seventh Cd site, Cd is bonded in a 11-coordinate geometry to three Sm and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.02–3.40 Å. In the eighth Cd site, Cd is bonded in a 8-coordinate geometry to one Sm and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.76–3.04 Å. In the ninth Cd site, Cd is bonded in a 10-coordinate geometry to three Sm and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.00–3.11 Å. In the tenth Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Sm and nine Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.88–3.46 Å. In the eleventh Cd site, Cd is bonded in a 2-coordinate geometry to two equivalent Sm and seven Cd atoms. There are two shorter (3.10 Å) and one longer (3.14 Å) Cd–Cd bond lengths. In the twelfth Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Sm and nine Cd atoms. The Cd–Cd bond length is 3.03 Å. In the thirteenth Cd site, Cd is bonded to two equivalent Sm and ten Cd atoms to form distorted CdSm2Cd10 cuboctahedra that share corners with two equivalent CdSm2Cd10 cuboctahedra, an edgeedge with one CdSm2Cd10 cuboctahedra, and faces with six CdSm3Cd9 cuboctahedra. All Cd–Cd bond lengths are 3.13 Å. In the fourteenth Cd site, Cd is bonded in a 10-coordinate geometry to three Sm and seven Cd atoms. There are two shorter (2.90 Å) and one longer (3.03 Å) Cd–Cd bond lengths. In the fifteenth Cd site, Cd is bonded in a 10-coordinate geometry to three Sm and seven Cd atoms. In the sixteenth Cd site, Cd is bonded in a distorted q6 geometry to two equivalent Sm and eight Cd atoms. In the seventeenth Cd site, Cd is bonded in a distorted q6 geometry to three Sm and six Cd atoms. The Cd–Cd bond length is 2.91 Å.